URL: <http://gna.org/bugs/?7979> Summary: Problems with the diffusion tensor PDB representation user function with MC sims. Project: relax Submitted by: bugman Submitted on: Sunday 12/10/2006 at 02:20 Category: relax's source code Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: bugman Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: Repository: 1.3 line Operating System: All systems _______________________________________________________ Details: An IndexError occurs when the user function for creating the PDB representation of the diffusion tensor is used to display the results of Monte Carlo simulations. The traceback and a few earlier text is: relax> structure.create_diff_tensor_pdb(run='sims', scale=1.7999999999999999e-06, file='tensor.pdb', dir=None, force=1) Chain A Calculating the centre of mass. Total mass: M = 16249.115200000038 Centre of mass: R = array([ 0.99814433, -0.25464415, -0.40853369]) Generating the geometric object. Creating the uniform vector distribution. Generating the unique axis of the diffusion tensor. Scaling factor: 1.7999999999999999e-06 Dpar vector (scaled + shifted to R): array([-25.9964777 , 20.81570053, 23.15148718]) Creating the MC simulation axes. Traceback (most recent call last): File "/mnt/removable/relax/relax-1.3/relax", line 454, in ? Relax() File "/mnt/removable/relax/relax-1.3/relax", line 166, in __init__ self.interpreter.run() File "/mnt/removable/relax/relax-1.3/prompt/interpreter.py", line 216, in run run_script(intro=self.relax.intro_string, local=self.local, script_file=self.relax.script_file, quit=1) File "/mnt/removable/relax/relax-1.3/prompt/interpreter.py", line 391, in run_script console.interact(intro, local, script_file, quit) File "/mnt/removable/relax/relax-1.3/prompt/interpreter.py", line 343, in interact_script execfile(script_file, local) File "create_tensor.py", line 13, in ? structure.create_diff_tensor_pdb(name, file='tensor.pdb', force=1) File "/mnt/removable/relax/relax-1.3/prompt/structure.py", line 169, in create_diff_tensor_pdb self.__relax__.generic.structure.create_diff_tensor_pdb(run=run, scale=scale, file=file, dir=dir, force=force) File "/mnt/removable/relax/relax-1.3/generic_fns/structure.py", line 408, in create_diff_tensor_pdb self.generate_spheroid_axes(chain_id=chain_id, res_num=res_num, R=R, i=i) File "/mnt/removable/relax/relax-1.3/generic_fns/structure.py", line 731, in generate_spheroid_axes Dpar = self.relax.data.diff[self.run].Dpar_sim[i] IndexError: list index out of range _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?7979> _______________________________________________ Message sent via/by Gna! http://gna.org/